Int. J. Mol. Sci. 2003, 4(5), 272-283; doi:10.3390/i4050272
Article

Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants

1, 2 and 2,* email
Received: 13 May 2002; Accepted: 30 October 2002 / Published: 15 April 2003
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Abstract: Quantitative Structure-Activity Relationships based on molecular descriptors calculated with Correlation Weights of Local Graph Invariants were developed to model the toxicity of aliphatic compounds to the 50% population growth inhibition. The relationships were computed on the basis of Labeled Hydrogen- Filled Graphs and correlation weights were obtained by an optimization to render as large as possible correlation coefficients between log(IGC50-1) and descriptors calculated with correlation weights. Morgan extended connectivity indices of zero, first, and second orders, paths of lengths two and three and valence shells of second and third ranges have been tested as local invariants of the Labeled Hydrogen-Filled Graphs. The best quantitative relationship obtained from the optimization of correlation weights is that one based on the valence shell of range two. First, second, and third order fitting equations were determined and statistical results are better than other similar data for the same molecular set.
Keywords: Quantitative Structure-Activity Relationships (QSAR); Correlation Weights of Local Graph Invariants; 50% Population Growth Inhibition; Labeled Hydrogen-Filled Graphs
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MDPI and ACS Style

Toropov, A.A.; Duchowicz, P.; Castro, E.A. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants. Int. J. Mol. Sci. 2003, 4, 272-283.

AMA Style

Toropov AA, Duchowicz P, Castro EA. Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants. International Journal of Molecular Sciences. 2003; 4(5):272-283.

Chicago/Turabian Style

Toropov, Andrey A.; Duchowicz, Pablo; Castro, Eduardo A. 2003. "Structure–Toxicity Relationships for Aliphatic Compounds Based on Correlation Weighting of Local Graph Invariants." Int. J. Mol. Sci. 4, no. 5: 272-283.

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